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Chemical ID: 5884867

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(Cc3ccccc3)C(=O)c4ccccc4F

Chemical ID:

5884867

Name [?]:

N-benzyl-2-fluoro-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(Cc3ccccc3)C(=O)c4ccccc4F

InChi [?]:

InChI=1/C30H31FN4O2/c1-21-11-10-14-23(17-21)35-27(18-26(33-35)30(2,3)4)32-28(36)20-34(19-22-12-6-5-7-13-22)29(37)24-15-8-9-16-25(24)31/h5-18H,19-20H2,1-4H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,26,25,27,33,34,4,3,24,28,5,32,35,7,10,22,20,2,23,6,31,36,11,9,18,29,13,37,17,12,21,8,19,30/E:(2,3,4)(6,7)(12,13)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCCCCCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;d24;s25;d26;d23s27;s21;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁FN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1134
Area:	746.336
Solvation:	-5.545
Coulombic:	-48.5889

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.591
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.14
LogP (Chemaxon):	6.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value